[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate

C14H18ClNO6S — CID 175019994

IUPAC[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate
SMILESCC(C)([C@H]1CCOC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O
InChIInChI=1S/C14H18ClNO6S/c1-14(2,8-5-6-21-7-8)23(19,20)12-9(15)3-4-10(11(12)17)22-13(16)18/h3-4,8,17H,5-7H2,1-2H3,(H2,16,18)/t8-/m0/s1
InChIKeyNHNQUKPFMQWNHO-QMMMGPOBSA-N
MW363.82 g/mol
LogP2.09
Rot. Bonds4

About [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate

[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate (PubChem CID 175019994) has the molecular formula C14H18ClNO6S and a molecular weight of 363.82 g/mol. Its IUPAC name is [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate.

Molecular Properties

Compound Name[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate
PubChem CID175019994
Molecular FormulaC14H18ClNO6S
Molecular Weight363.82 g/mol
Exact Mass363.05
IUPAC Name[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate
SMILESCC(C)([C@H]1CCOC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O
InChIInChI=1S/C14H18ClNO6S/c1-14(2,8-5-6-21-7-8)23(19,20)12-9(15)3-4-10(11(12)17)22-13(16)18/h3-4,8,17H,5-7H2,1-2H3,(H2,16,18)/t8-/m0/s1
InChIKeyNHNQUKPFMQWNHO-QMMMGPOBSA-N
XLogP2.09
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-Chloro-3-[4-(fluoromethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl] carbamate
CID 175015830
[4-Chloro-3-[4-(2-fluoroethyl)oxan-4-yl]sulfonyl-2-hydroxyphenyl] carbamate
CID 175338289
[4-Chloro-2-hydroxy-3-[2-(oxan-4-yl)propan-2-ylsulfonyl]phenyl] carbamate
CID 175014592
[4-chloro-2-hydroxy-3-[2-[(3R)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate
CID 175015198
[4-Chloro-2-hydroxy-3-[2-(oxolan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
CID 175017997
[4-Chloro-2-hydroxy-3-[2-(oxetan-3-yl)propan-2-ylsulfonyl]phenyl] carbamate
CID 175338288

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate?
The IUPAC name of [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate (CID 175019994) is [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate.
What is the SMILES notation for [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate?
The canonical SMILES for [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate is CC(C)([C@H]1CCOC1)S(=O)(=O)c1c(Cl)ccc(OC(N)=O)c1O.
What is the InChIKey of [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate?
The InChIKey is NHNQUKPFMQWNHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18ClNO6S/c1-14(2,8-5-6-21-7-8)23(19,20)12-9(15)3-4-10(11(12)17)22-13(16)18/h3-4,8,17H,5-7H2,1-2H3,(H2,16,18)/t8-/m0/s1.
What are the key properties of [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate?
[4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate has a molecular weight of 363.82 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-hydroxy-3-[2-[(3S)-oxolan-3-yl]propan-2-ylsulfonyl]phenyl] carbamate is sourced from PubChem (CID 175019994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).