5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid

C31H31ClN2O6S2 — CID 134487353

IUPAC5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)Cl)ccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34
InChIInChI=1S/C31H31ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17,28H,1-8,11-14H2,(H,37,38,39)
InChIKeyGKLRVBHFSKKRFB-UHFFFAOYSA-N
MW627.18 g/mol
LogP5.21
Rot. Bonds3

About 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid

5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid (PubChem CID 134487353) has the molecular formula C31H31ClN2O6S2 and a molecular weight of 627.18 g/mol. Its IUPAC name is 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid
PubChem CID134487353
Molecular FormulaC31H31ClN2O6S2
Molecular Weight627.18 g/mol
Exact Mass626.13
IUPAC Name5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)Cl)ccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34
InChIInChI=1S/C31H31ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17,28H,1-8,11-14H2,(H,37,38,39)
InChIKeyGKLRVBHFSKKRFB-UHFFFAOYSA-N
XLogP5.21
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid?
The IUPAC name of 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid (CID 134487353) is 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid.
What is the SMILES notation for 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid?
The canonical SMILES for 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)Cl)ccc1C1=C2C=C3CCCN4CCCC(=C2Oc2c1cc1c5c2CCCN5CCC1)C34.
What is the InChIKey of 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid?
The InChIKey is GKLRVBHFSKKRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O6S2/c32-41(35,36)20-9-10-21(26(17-20)42(37,38)39)27-24-15-18-5-1-11-33-13-3-7-22(28(18)33)30(24)40-31-23-8-4-14-34-12-2-6-19(29(23)34)16-25(27)31/h9-10,15-17,28H,1-8,11-14H2,(H,37,38,39).
What are the key properties of 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid?
5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid has a molecular weight of 627.18 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-2-(3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,13,15,18-hexaen-16-yl)benzenesulfonic acid is sourced from PubChem (CID 134487353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).