[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid

C16H23NO7S2 — CID 90404964

IUPAC[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(S(=O)(=O)CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H23NO7S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)26(23,24)11-12-5-8-25(21,22)9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20)
InChIKeyPNECIMBUTYYVAF-UHFFFAOYSA-N
MW405.49 g/mol
LogP0.98
Rot. Bonds7

About [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid

[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid (PubChem CID 90404964) has the molecular formula C16H23NO7S2 and a molecular weight of 405.49 g/mol. Its IUPAC name is [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid.

Molecular Properties

Compound Name[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid
PubChem CID90404964
Molecular FormulaC16H23NO7S2
Molecular Weight405.49 g/mol
Exact Mass405.09
IUPAC Name[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid
SMILESO=C(O)NCCC(O)c1cccc(S(=O)(=O)CC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C16H23NO7S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)26(23,24)11-12-5-8-25(21,22)9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20)
InChIKeyPNECIMBUTYYVAF-UHFFFAOYSA-N
XLogP0.98
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid?
The IUPAC name of [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid (CID 90404964) is [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid.
What is the SMILES notation for [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid?
The canonical SMILES for [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid is O=C(O)NCCC(O)c1cccc(S(=O)(=O)CC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid?
The InChIKey is PNECIMBUTYYVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7S2/c18-15(4-7-17-16(19)20)13-2-1-3-14(10-13)26(23,24)11-12-5-8-25(21,22)9-6-12/h1-3,10,12,15,17-18H,4-9,11H2,(H,19,20).
What are the key properties of [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid?
[3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid has a molecular weight of 405.49 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(1,1-dioxothian-4-yl)methylsulfonyl]phenyl]-3-hydroxypropyl]carbamic acid is sourced from PubChem (CID 90404964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).